CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02636_t1 (2916)

Formula C₁₇H₁₀NO₈

MW 356.27

InChIKey UCLGCTLOEZZSLA-ZXPCGITBNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 37

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 40

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 2.61

logP 3.5655

PSA 131.04

MR 91.8133

ABS 0.56

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -192.41021

PM7_Total_Energy_ev -4768.56335

PM7_Electronic_Energy_ev -34471.17101

PM7_Dipole_Debye 17.93372

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.485

PM7_LUMO_Energy_ev 1.002

PM7_COSMO_Area_square_ang 314.3

PM7_COSMO_Volue_cubic_ang 360.22

PM7_Electron_Affinity_ev -1.002

PM7_Ionization_Energy_ev 5.485

PM7_Energy_Gap_ev 6.487

PM7_Global_Hardness_ev 3.2435

PM7_Global_Softness_ev 0.3083089255433945

PM7_Chemical_Potential_ev -2.2415

PM7_Electronigativity_ev 2.2415

PM7_Back_Donation_Energy_ev -0.810875

PM7_Electrophilicity_ev 0.7745216972406351

OPENEYE_Name 9-hydroxy-8-methoxy-6-nitro-naphtho[1,2-e][1,3]benzodioxole-5-carboxylate

SMILES c1cc(c(c2c1c3c(c(cc4c3OCO4)C(=O)[O-])c(c2)N(=O)=O)OC)O

Canonical_SMILES COc1c(O)ccc2c1cc(N(=O)=O)c1c2c2OCOc2cc1C(=O)O

InChI 1/C17H11NO8/c1-24-15-8-4-10(18(22)23)13-9(17(20)21)5-12-16(26-6-25-12)14(13)7(8)2-3-11(15)19/h2-5,19H,6H2,1H3,(H,20,21)/p-1/fC17H10NO8/q-1

InChI_3D 1S/C17H11NO8/c1-24-15-8-4-10(18(22)23)13-9(17(20)21)5-12-16(26-6-25-12)14(13)7(8)2-3-11(15)19/h2-5,19H,6H2,1H3,(H,20,21)

AuxInfo 1/1/N:17,1,2,3,4,16,5,6,9,10,13,11,8,7,14,12,15,18,24,20,25,19,21,26,22,23/E:(20,21)(22,23)/F:m/E:m/CRV:18.5/rA:36nCCCCCCCCCCCCCCCCCNOOOOOOO-OHHHHHHHHHH/rB:d1;;;s1;d3s5;d5;s7;d4s8;s3d8;s4;s7d11;s2;s6d13;s9;;;s10;d18;d15;d18;s11s16;s12s16;s13;s15;s14s17;s1;s2;s3;s4;s16;s16;s17;s17;s17;s24;/rC:;-.5,.866,0;2.5,.866,0;2.5,-2.5981,0;1,0,0;1.5,.866,0;1.5,-.866,0;2.5,-.866,0;3,-1.7321,0;3,0,0;1.5,-2.5981,0;1,-1.7321,0;0,1.7321,0;1,1.7321,0;4.75,-1.7321,0;-.0827,-2.9345,0;2.875,3.2476,0;4,0,0;4.5,.866,0;5.25,-2.5981,0;4.5,-.866,0;.8309,-3.3412,0;.0219,-1.94,0;-.5,2.5981,0;5.25,-.866,0;1.875,3.2476,0;-.25,-.433,0;-1,.866,0;2.75,1.299,0;2.75,-3.0311,0;-.2372,-3.41,0;-.5718,-2.8305,0;2.875,2.7476,0;2.875,3.7476,0;3.375,3.2476,0;-1,2.5981,0;

Duplicates DB02636_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02636_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02636_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02636_t1.sdf

Formula	C₁₇H₁₀NO₈
MW	356.27
InChIKey	UCLGCTLOEZZSLA-ZXPCGITBNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	37
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	40
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	2.61
logP	3.5655
PSA	131.04
MR	91.8133
ABS	0.56
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-192.41021
PM7_Total_Energy_ev	-4768.56335
PM7_Electronic_Energy_ev	-34471.17101
PM7_Dipole_Debye	17.93372
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.485
PM7_LUMO_Energy_ev	1.002
PM7_COSMO_Area_square_ang	314.3
PM7_COSMO_Volue_cubic_ang	360.22
PM7_Electron_Affinity_ev	-1.002
PM7_Ionization_Energy_ev	5.485
PM7_Energy_Gap_ev	6.487
PM7_Global_Hardness_ev	3.2435
PM7_Global_Softness_ev	0.3083089255433945
PM7_Chemical_Potential_ev	-2.2415
PM7_Electronigativity_ev	2.2415
PM7_Back_Donation_Energy_ev	-0.810875
PM7_Electrophilicity_ev	0.7745216972406351
OPENEYE_Name	9-hydroxy-8-methoxy-6-nitro-naphtho[1,2-e][1,3]benzodioxole-5-carboxylate
SMILES	c1cc(c(c2c1c3c(c(cc4c3OCO4)C(=O)[O-])c(c2)N(=O)=O)OC)O
Canonical_SMILES	COc1c(O)ccc2c1cc(N(=O)=O)c1c2c2OCOc2cc1C(=O)O
InChI	1/C17H11NO8/c1-24-15-8-4-10(18(22)23)13-9(17(20)21)5-12-16(26-6-25-12)14(13)7(8)2-3-11(15)19/h2-5,19H,6H2,1H3,(H,20,21)/p-1/fC17H10NO8/q-1
InChI_3D	1S/C17H11NO8/c1-24-15-8-4-10(18(22)23)13-9(17(20)21)5-12-16(26-6-25-12)14(13)7(8)2-3-11(15)19/h2-5,19H,6H2,1H3,(H,20,21)
AuxInfo	1/1/N:17,1,2,3,4,16,5,6,9,10,13,11,8,7,14,12,15,18,24,20,25,19,21,26,22,23/E:(20,21)(22,23)/F:m/E:m/CRV:18.5/rA:36nCCCCCCCCCCCCCCCCCNOOOOOOO-OHHHHHHHHHH/rB:d1;;;s1;d3s5;d5;s7;d4s8;s3d8;s4;s7d11;s2;s6d13;s9;;;s10;d18;d15;d18;s11s16;s12s16;s13;s15;s14s17;s1;s2;s3;s4;s16;s16;s17;s17;s17;s24;/rC:;-.5,.866,0;2.5,.866,0;2.5,-2.5981,0;1,0,0;1.5,.866,0;1.5,-.866,0;2.5,-.866,0;3,-1.7321,0;3,0,0;1.5,-2.5981,0;1,-1.7321,0;0,1.7321,0;1,1.7321,0;4.75,-1.7321,0;-.0827,-2.9345,0;2.875,3.2476,0;4,0,0;4.5,.866,0;5.25,-2.5981,0;4.5,-.866,0;.8309,-3.3412,0;.0219,-1.94,0;-.5,2.5981,0;5.25,-.866,0;1.875,3.2476,0;-.25,-.433,0;-1,.866,0;2.75,1.299,0;2.75,-3.0311,0;-.2372,-3.41,0;-.5718,-2.8305,0;2.875,2.7476,0;2.875,3.7476,0;3.375,3.2476,0;-1,2.5981,0;
Duplicates	DB02636_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02636_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02636_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02636_t1.sdf